5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one

C24H26F3NO4S — CID 90040146

IUPAC5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CCC3)ccc21
InChIInChI=1S/C24H26F3NO4S/c1-4-28-19-11-8-17(14-20(19)32-15-22(2,3)21(28)29)23(12-5-13-23)33(30,31)18-9-6-16(7-10-18)24(25,26)27/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyFOCYLFDZAZIKQO-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.33
Rot. Bonds4

About 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one

5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one (PubChem CID 90040146) has the molecular formula C24H26F3NO4S and a molecular weight of 481.54 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one
PubChem CID90040146
Molecular FormulaC24H26F3NO4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Name5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CCC3)ccc21
InChIInChI=1S/C24H26F3NO4S/c1-4-28-19-11-8-17(14-20(19)32-15-22(2,3)21(28)29)23(12-5-13-23)33(30,31)18-9-6-16(7-10-18)24(25,26)27/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyFOCYLFDZAZIKQO-UHFFFAOYSA-N
XLogP5.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one (CID 90040146) is 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CCC3)ccc21.
What is the InChIKey of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one?
The InChIKey is FOCYLFDZAZIKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4S/c1-4-28-19-11-8-17(14-20(19)32-15-22(2,3)21(28)29)23(12-5-13-23)33(30,31)18-9-6-16(7-10-18)24(25,26)27/h6-11,14H,4-5,12-13,15H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one?
5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one has a molecular weight of 481.54 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-8-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90040146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).